Compound ID
stringlengths 3
49
| ESOL predicted log solubility in mols per litre
float64 -9.7
1.09
| Minimum Degree
int64 0
2
| Molecular Weight
float64 16
781
| Number of H-Bond Donors
int64 0
11
| Number of Rings
int64 0
8
| Number of Rotatable Bonds
int64 0
23
| Polar Surface Area
float64 0
269
| measured log solubility in mols per litre
float64 -11.6
1.58
| smiles
stringlengths 1
98
|
|---|---|---|---|---|---|---|---|---|---|
Dapsone
| -2.464 | 1 | 248.307 | 2 | 2 | 2 | 86.18 | -3.094 |
Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2
|
Methyl hydrazine
| 0.543 | 1 | 46.073 | 2 | 0 | 0 | 38.05 | 1.34 |
CNN
|
Propyne
| -0.672 | 1 | 40.065 | 0 | 0 | 0 | 0 | -0.41 |
CC#C
|
Phoxim
| -4.557 | 1 | 298.304 | 0 | 1 | 7 | 63.84 | -4.862 |
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
|
Propetamphos
| -2.826 | 1 | 281.314 | 1 | 0 | 7 | 56.79 | -3.408 |
CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C
|
Acrolein
| -0.184 | 1 | 56.064 | 0 | 0 | 1 | 17.07 | 0.57 |
C=CC=O
|
Hypoxanthine
| -0.656 | 1 | 136.114 | 2 | 2 | 0 | 74.43 | -2.296 |
O=c1[nH]cnc2nc[nH]c12
|
6-hydroxyquinoline
| -2.725 | 1 | 145.161 | 1 | 2 | 0 | 33.12 | -2.16 |
Oc2ccc1ncccc1c2
|
Fluorobenzene
| -2.514 | 1 | 96.104 | 0 | 1 | 0 | 0 | -1.8 |
Fc1ccccc1
|
1-Chloropropane
| -1.585 | 1 | 78.542 | 0 | 0 | 1 | 0 | -1.47 |
CCCCl
|
Ethyl acetate
| -0.77 | 1 | 88.106 | 0 | 0 | 1 | 26.3 | -0.04 |
CCOC(=O)C
|
2,2-Dimethylpentane
| -2.938 | 1 | 100.205 | 0 | 0 | 1 | 0 | -4.36 |
CCCC(C)(C)C
|
Pentamethylbenzene
| -3.993 | 1 | 148.249 | 0 | 1 | 0 | 0 | -4 |
Cc1cc(C)c(C)c(C)c1C
|
eucalyptol
| -2.579 | 1 | 154.253 | 0 | 3 | 0 | 9.23 | -1.64 |
CC12CCC(CC1)C(C)(C)O2
|
dibutyl sebacate
| -4.726 | 1 | 314.466 | 0 | 0 | 15 | 52.6 | -3.896 |
CCCCOC(=O)CCCCCCCCC(=O)OCCCC
|
4,4'-PCB
| -5.299 | 1 | 223.102 | 0 | 2 | 1 | 0 | -6.56 |
Clc1ccc(cc1)c2ccc(Cl)cc2
|
2,3-Dimethylpyridine
| -2.067 | 1 | 107.156 | 0 | 1 | 0 | 12.89 | 0.38 |
Cc1cccnc1C
|
Carvone
| -2.042 | 1 | 150.221 | 0 | 1 | 1 | 17.07 | -2.06 |
CC(=C)C1CC=C(C)C(=O)C1
|
Carbophenthion
| -5.828 | 1 | 342.875 | 0 | 1 | 8 | 18.46 | -5.736 |
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
|
Etoposide (148-167,25mg/ml)
| -3.292 | 1 | 588.562 | 3 | 7 | 5 | 160.83 | -3.571 |
COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67
|
Perylene
| -6.007 | 2 | 252.316 | 0 | 5 | 0 | 0 | -8.804 |
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
|
2,4-Dinitrotoluene
| -2.604 | 1 | 182.135 | 0 | 1 | 2 | 86.28 | -2.82 |
Cc1ccc(cc1N(=O)=O)N(=O)=O
|
2-bromonaphthalene
| -4.434 | 1 | 207.07 | 0 | 2 | 0 | 0 | -4.4 |
c1c(Br)ccc2ccccc12
|
Formetanate
| -1.846 | 1 | 221.26 | 1 | 1 | 3 | 53.93 | -2.34 |
CNC(=O)Oc1cccc(N=CN(C)C)c1
|
6-methoxypteridine
| -1.589 | 1 | 162.152 | 0 | 2 | 1 | 60.79 | -1.139 |
COc2cnc1ncncc1n2
|
nevirapine
| -3.397 | 1 | 266.304 | 1 | 4 | 1 | 58.12 | -3.19 |
Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34
|
Isazofos
| -3.76 | 1 | 313.747 | 0 | 1 | 7 | 58.4 | -3.658 |
CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
|
2-Methyl-1,3-Butadiene
| -1.714 | 1 | 68.119 | 0 | 0 | 1 | 0 | -2.03 |
CC(=C)C=C
|
linalool
| -2.399 | 1 | 154.253 | 1 | 0 | 4 | 20.23 | -1.99 |
CC(C)=CCCC(O)(C)C=C
|
Fenthion
| -4.265 | 1 | 278.335 | 0 | 1 | 5 | 27.69 | -4.57 |
COP(=S)(OC)Oc1ccc(SC)c(C)c1
|
Cyclohexanol
| -1.261 | 1 | 100.161 | 1 | 1 | 0 | 20.23 | -0.44 |
OC1CCCCC1
|
5-Allyl-5-methylbarbital
| -1.013 | 1 | 182.179 | 2 | 1 | 2 | 75.27 | -1.16 |
O=C1NC(=O)NC(=O)C1(C)CC=C
|
Epiandrosterone
| -3.882 | 1 | 290.447 | 1 | 4 | 0 | 37.3 | -4.16 |
CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O
|
mannitol
| 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38 | 0.06 |
OCC(O)C(O)C(O)C(O)CO
|
4-Methylbiphenyl
| -4.424 | 1 | 168.239 | 0 | 2 | 1 | 0 | -4.62 |
Cc1ccc(cc1)c2ccccc2
|
Atrazine
| -3.069 | 1 | 215.688 | 2 | 1 | 4 | 62.73 | -3.85 |
CCNc1nc(Cl)nc(NC(C)C)n1
|
Phenylthiourea
| -1.701 | 1 | 152.222 | 2 | 1 | 1 | 38.05 | -1.77 |
NC(=S)Nc1ccccc1
|
4-Heptanone
| -1.62 | 1 | 114.188 | 0 | 0 | 4 | 17.07 | -1.3 |
CCCC(=O)CCC
|
3,3-Dimethyl-2-butanone
| -1.25 | 1 | 100.161 | 0 | 0 | 0 | 17.07 | -0.72 |
CC(=O)C(C)(C)C
|
4-Chlorophenol
| -2.761 | 1 | 128.558 | 1 | 1 | 0 | 20.23 | -0.7 |
Oc1ccc(Cl)cc1
|
Cyclohexanone
| -0.996 | 1 | 98.145 | 0 | 1 | 0 | 17.07 | -0.6 |
O=C1CCCCC1
|
m-Methylaniline
| -1.954 | 1 | 107.156 | 1 | 1 | 0 | 26.02 | -0.85 |
Cc1cccc(N)c1
|
Trichloroacetonitrile
| -2.019 | 1 | 144.388 | 0 | 0 | 0 | 23.79 | -2.168 |
ClC(Cl)(Cl)C#N
|
norflurazon
| -4.029 | 1 | 303.671 | 1 | 2 | 2 | 46.92 | -4.046 |
CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl
|
2-Decanone
| -2.617 | 1 | 156.269 | 0 | 0 | 7 | 17.07 | -3.3 |
CCCCCCCCC(=O)C
|
Ipazine
| -3.497 | 1 | 243.742 | 1 | 1 | 5 | 53.94 | -3.785 |
CCN(CC)c1nc(Cl)nc(NC(C)C)n1
|
Benzocaine
| -2.383 | 1 | 165.192 | 1 | 1 | 2 | 52.32 | -2.616 |
CCOC(=O)c1ccc(N)cc1
|
1,2,4-Trichlorobenzene
| -4.083 | 1 | 181.449 | 0 | 1 | 0 | 0 | -3.59 |
Clc1ccc(Cl)c(Cl)c1
|
Triazolam
| -3.948 | 1 | 343.217 | 0 | 4 | 1 | 43.07 | -4.09 |
Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34
|
1,2-Benzenediol
| -1.635 | 1 | 110.112 | 2 | 1 | 0 | 40.46 | 0.62 |
Oc1ccccc1O
|
Reverse Transcriptase inhibitor 1
| -2.794 | 1 | 254.293 | 0 | 3 | 1 | 49.33 | -2.62 |
CCN2c1ncccc1N(C)C(=O)c3cccnc23
|
Dimethyl sulfide
| -0.758 | 1 | 62.137 | 0 | 0 | 0 | 0 | -0.45 |
CSC
|
2-Bromotoluene
| -3.667 | 1 | 171.037 | 0 | 1 | 0 | 0 | -2.23 |
Cc1ccccc1Br
|
O-Ethyl carbamate
| -0.218 | 1 | 89.094 | 1 | 0 | 1 | 52.32 | 0.85 |
CCOC(=O)N
|
megestrol acetate
| -4.417 | 1 | 384.516 | 0 | 4 | 2 | 60.44 | -5.35 |
CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O
|
2,4-Dimethyl-3-pentanol
| -1.647 | 1 | 116.204 | 1 | 0 | 2 | 20.23 | -1.22 |
CC(C)C(O)C(C)C
|
Napthalene
| -3.468 | 2 | 128.174 | 0 | 2 | 0 | 0 | -3.6 |
c1ccc2ccccc2c1
|
N-Ethylaniline
| -2.389 | 1 | 121.183 | 1 | 1 | 2 | 12.03 | -1.7 |
CCNc1ccccc1
|
Phenytoin
| -3.057 | 1 | 252.273 | 2 | 3 | 2 | 58.2 | -4.097 |
O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
|
7,12-Dimethylbenz(a)anthracene
| -6.297 | 1 | 256.348 | 0 | 4 | 0 | 0 | -7.02 |
Cc1c2ccccc2c(C)c3ccc4ccccc4c13
|
Dialifor
| -5.026 | 1 | 393.854 | 0 | 2 | 8 | 55.84 | -6.34 |
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
|
Methoxychlor
| -5.538 | 1 | 345.653 | 0 | 2 | 4 | 18.46 | -6.89 |
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
|
TEFLUBENZURON
| -5.462 | 1 | 381.112 | 2 | 2 | 2 | 58.2 | -7.28 |
Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F
|
3-Pentanoyloxymethylphenytoin
| -3.81 | 1 | 366.417 | 1 | 3 | 7 | 75.71 | -4.678 |
O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3
|
Monuron
| -2.671 | 1 | 198.653 | 1 | 1 | 1 | 32.34 | -2.89 |
CN(C)C(=O)Nc1ccc(Cl)cc1
|
Flutriafol
| -3.569 | 1 | 301.296 | 1 | 3 | 4 | 50.94 | -3.37 |
OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F
|
triamcinolone diacetate
| -3.876 | 1 | 478.513 | 2 | 4 | 4 | 127.2 | -4.13 |
CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O
|
1-Bromobutane
| -2.303 | 1 | 137.02 | 0 | 0 | 2 | 0 | -2.37 |
CCCCBr
|
1,2,4,5-Tetrabromobenzene
| -6.001 | 1 | 393.698 | 0 | 1 | 0 | 0 | -6.98 |
Brc1cc(Br)c(Br)cc1Br
|
4-Methyl-2-pentanone
| -1.184 | 1 | 100.161 | 0 | 0 | 2 | 17.07 | -0.74 |
CC(C)CC(=O)C
|
cycloate
| -3.35 | 1 | 215.362 | 0 | 1 | 3 | 20.31 | -3.4 |
CCSC(=O)N(CC)C1CCCCC1
|
4-Chloroanisole
| -3.057 | 1 | 142.585 | 0 | 1 | 1 | 9.23 | -2.78 |
COc1ccc(Cl)cc1
|
Deltamethrin
| -7.44 | 1 | 505.206 | 0 | 3 | 6 | 59.32 | -8.402 |
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
|
Talbutal
| -2.06 | 1 | 224.26 | 2 | 1 | 4 | 75.27 | -2.016 |
CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
|
Fenitrothion
| -3.845 | 1 | 277.238 | 0 | 1 | 5 | 70.83 | -4.04 |
COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1
|
1-Iodonapthalene
| -4.889 | 1 | 254.07 | 0 | 2 | 0 | 0 | -4.55 |
Ic1cccc2ccccc12
|
Sorbitol
| 0.647 | 1 | 182.172 | 6 | 0 | 5 | 121.38 | 1.09 |
OCC(O)C(O)C(O)C(O)CO
|
Ethanethiol
| -0.968 | 1 | 62.137 | 1 | 0 | 0 | 0 | -0.6 |
CCS
|
1,1,2-Trichloroethane
| -1.961 | 1 | 133.405 | 0 | 0 | 1 | 0 | -1.48 |
ClCC(Cl)Cl
|
Pyrolan
| -3.141 | 1 | 245.282 | 0 | 2 | 2 | 47.36 | -2.09 |
CN(C)C(=O)Oc1cc(C)nn1c2ccccc2
|
o-Hydroxybenzamide
| -1.942 | 1 | 137.138 | 2 | 1 | 1 | 63.32 | -1.82 |
NC(=O)c1ccccc1O
|
o-Nitrotoluene
| -2.589 | 1 | 137.138 | 0 | 1 | 1 | 43.14 | -2.33 |
Cc1ccccc1N(=O)=O
|
5,5-Diisopropylbarbital
| -1.942 | 1 | 212.249 | 2 | 1 | 2 | 75.27 | -2.766 |
O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C
|
2-Ethyltoluene
| -3.296 | 1 | 120.195 | 0 | 1 | 1 | 0 | -3.21 |
CCc1ccccc1C
|
1-Chloroheptane
| -3.003 | 1 | 134.65 | 0 | 0 | 5 | 0 | -4 |
CCCCCCCCl
|
Barbital
| -1.265 | 1 | 184.195 | 2 | 1 | 2 | 75.27 | -2.4 |
O=C1NC(=O)NC(=O)C1(CC)CC
|
Bibenzyl
| -4.301 | 2 | 182.266 | 0 | 2 | 3 | 0 | -4.62 |
C(Cc1ccccc1)c2ccccc2
|
1,1,2,2-Tetrachloroethane
| -2.549 | 1 | 167.85 | 0 | 0 | 1 | 0 | -1.74 |
ClC(Cl)C(Cl)Cl
|
RTI 23
| -4.228 | 1 | 283.331 | 1 | 3 | 2 | 54.46 | -5.153 |
CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23
|
2-Methylphenanthrene
| -4.87 | 1 | 192.261 | 0 | 3 | 0 | 0 | -5.84 |
Cc1ccc2c(ccc3ccccc32)c1
|
dibutylphthalate
| -4.378 | 1 | 278.348 | 0 | 1 | 8 | 52.6 | -4.4 |
CCCCOC(=O)c1ccccc1C(=O)OCCCC
|
tetrachloroguaiacol
| -4.299 | 1 | 261.919 | 1 | 1 | 1 | 29.46 | -4.02 |
COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
|
Dimecron
| -2.426 | 1 | 299.691 | 0 | 0 | 8 | 65.07 | 0.523 |
CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl
|
Equilin
| -3.555 | 1 | 268.356 | 1 | 4 | 0 | 37.3 | -5.282 |
CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O
|
Chlorimuron-ethyl (ph 7)
| -3.719 | 1 | 414.827 | 1 | 2 | 8 | 127.79 | -4.576 |
CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2
|
p-Nitroanisole
| -2.522 | 1 | 153.137 | 0 | 1 | 2 | 52.37 | -2.41 |
COc1ccc(cc1)N(=O)=O
|
1-Chlorohexane
| -2.648 | 1 | 120.623 | 0 | 0 | 4 | 0 | -3.12 |
CCCCCCCl
|
2,2',3,3',4,4',5,5'-PCB
| -8.468 | 1 | 429.772 | 0 | 2 | 1 | 0 | -9.16 |
Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl
|
Raffinose
| 0.496 | 1 | 504.438 | 11 | 3 | 8 | 268.68 | -0.41 |
OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O
|
hexacosane
| -9.702 | 1 | 366.718 | 0 | 0 | 23 | 0 | -8.334 |
CCCCCCCCCCCCCCCCCCCCCCCCCC
|
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